REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hxk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DXQDVASEXE VKCMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.143 55.300 -0.261 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.143 0.000 1.302 2 V N 2.559 122.419 119.914 -0.091 0.000 2.372 2 V HA 0.263 4.385 4.120 0.004 0.000 0.261 2 V C 0.207 176.364 176.094 0.105 0.000 1.055 2 V CA -0.512 61.837 62.300 0.083 0.000 0.930 2 V CB 0.286 32.233 31.823 0.206 0.000 1.031 2 V HN 0.640 nan 8.190 nan 0.000 0.479 3 K N 3.693 124.150 120.400 0.094 0.000 2.249 3 K HA 0.442 4.764 4.320 0.004 0.000 0.280 3 K C -0.189 176.448 176.600 0.061 0.000 1.033 3 K CA -0.497 55.826 56.287 0.060 0.000 0.946 3 K CB 0.929 33.447 32.500 0.030 0.000 1.005 3 K HN 0.565 nan 8.250 nan 0.000 0.469 4 Q N 2.877 122.702 119.800 0.042 0.000 2.296 4 Q HA 0.215 4.557 4.340 0.004 0.000 0.257 4 Q C -0.905 175.103 176.000 0.014 0.000 0.942 4 Q CA -0.248 55.570 55.803 0.025 0.000 0.939 4 Q CB 0.637 29.387 28.738 0.020 0.000 1.198 4 Q HN 0.440 nan 8.270 nan 0.000 0.429 5 I N 4.311 124.885 120.570 0.007 0.000 2.315 5 I HA 0.191 4.363 4.170 0.004 0.000 0.291 5 I C 0.197 176.324 176.117 0.018 0.000 1.006 5 I CA -0.018 61.298 61.300 0.026 0.000 1.265 5 I CB 1.420 39.466 38.000 0.077 0.000 1.387 5 I HN 0.767 nan 8.210 nan 0.000 0.475 6 E N 3.963 124.176 120.200 0.022 0.000 2.812 6 E HA 0.163 4.515 4.350 0.004 0.000 0.211 6 E C -0.286 176.324 176.600 0.017 0.000 0.986 6 E CA -0.025 56.383 56.400 0.013 0.000 1.119 6 E CB 0.858 30.563 29.700 0.009 0.000 1.046 6 E HN 0.678 nan 8.360 nan 0.000 0.474 7 S N -1.379 114.340 115.700 0.031 0.000 2.578 7 S HA 0.278 4.750 4.470 0.004 0.000 0.272 7 S C 0.476 175.110 174.600 0.057 0.000 1.145 7 S CA -0.797 57.421 58.200 0.030 0.000 0.835 7 S CB 2.189 65.404 63.200 0.026 0.000 1.104 7 S HN -0.031 nan 8.310 nan 0.000 0.458 8 K N 0.620 121.044 120.400 0.041 0.000 2.147 8 K HA -0.082 4.241 4.320 0.004 0.000 0.205 8 K C 1.606 178.272 176.600 0.111 0.000 1.049 8 K CA 2.110 58.438 56.287 0.068 0.000 0.936 8 K CB -0.777 31.735 32.500 0.019 0.000 0.722 8 K HN 0.706 nan 8.250 nan 0.000 0.446 9 T N 0.654 115.246 114.554 0.063 0.000 2.684 9 T HA -0.144 4.209 4.350 0.004 0.000 0.267 9 T C 1.832 176.557 174.700 0.041 0.000 1.036 9 T CA 1.456 63.583 62.100 0.045 0.000 1.148 9 T CB -0.294 68.588 68.868 0.025 0.000 0.863 9 T HN 0.435 nan 8.240 nan 0.000 0.436 10 A N 0.592 123.439 122.820 0.046 0.000 1.972 10 A HA 0.000 4.323 4.320 0.004 0.000 0.219 10 A C 1.994 179.593 177.584 0.025 0.000 1.169 10 A CA 1.167 53.220 52.037 0.027 0.000 0.635 10 A CB -0.890 18.128 19.000 0.030 0.000 0.810 10 A HN 0.484 nan 8.150 nan 0.000 0.446 11 F N 0.690 120.599 119.950 -0.069 0.000 2.075 11 F HA -0.203 4.326 4.527 0.004 0.000 0.297 11 F C 2.565 178.290 175.800 -0.125 0.000 1.113 11 F CA 2.296 60.232 58.000 -0.106 0.000 1.218 11 F CB -0.371 38.574 39.000 -0.092 0.000 0.984 11 F HN 0.305 nan 8.300 nan 0.000 0.472 12 Q N -0.124 119.681 119.800 0.009 0.000 2.084 12 Q HA -0.219 4.124 4.340 0.004 0.000 0.202 12 Q C 2.080 178.004 176.000 -0.127 0.000 0.978 12 Q CA 1.958 57.716 55.803 -0.074 0.000 0.844 12 Q CB -0.346 28.409 28.738 0.028 0.000 0.898 12 Q HN 0.541 nan 8.270 nan 0.000 0.426 13 E N 0.596 120.745 120.200 -0.084 0.000 2.153 13 E HA -0.173 4.180 4.350 0.004 0.000 0.194 13 E C 1.902 178.430 176.600 -0.120 0.000 0.988 13 E CA 0.915 57.267 56.400 -0.080 0.000 0.811 13 E CB -0.090 29.583 29.700 -0.045 0.000 0.746 13 E HN 0.355 nan 8.360 nan 0.000 0.466 14 A N 0.969 123.682 122.820 -0.178 0.000 1.898 14 A HA -0.126 4.196 4.320 0.004 0.000 0.216 14 A C 2.151 179.584 177.584 -0.252 0.000 1.181 14 A CA 0.859 52.771 52.037 -0.209 0.000 0.620 14 A CB -0.520 18.328 19.000 -0.254 0.000 0.819 14 A HN 0.130 nan 8.150 nan 0.000 0.442 15 L N -0.436 120.571 121.223 -0.361 0.000 2.017 15 L HA -0.215 4.127 4.340 0.004 0.000 0.208 15 L C 2.167 178.937 176.870 -0.167 0.000 1.073 15 L CA 1.599 56.245 54.840 -0.324 0.000 0.745 15 L CB -0.745 41.054 42.059 -0.434 0.000 0.894 15 L HN 0.312 nan 8.230 nan 0.000 0.432 16 D N 0.324 120.644 120.400 -0.134 0.000 2.123 16 D HA -0.168 4.474 4.640 0.004 0.000 0.196 16 D C 2.102 178.363 176.300 -0.065 0.000 0.992 16 D CA 1.597 55.551 54.000 -0.078 0.000 0.833 16 D CB -0.052 40.712 40.800 -0.060 0.000 0.954 16 D HN 0.312 nan 8.370 nan 0.000 0.455 17 A N 0.269 123.044 122.820 -0.075 0.000 2.209 17 A HA 0.205 4.528 4.320 0.004 0.000 0.212 17 A C 2.069 179.621 177.584 -0.052 0.000 1.158 17 A CA 1.214 53.217 52.037 -0.056 0.000 0.742 17 A CB -0.249 18.717 19.000 -0.057 0.000 0.790 17 A HN 0.193 nan 8.150 nan 0.000 0.472 18 A N -1.152 121.629 122.820 -0.064 0.000 2.167 18 A HA 0.407 4.730 4.320 0.004 0.000 0.214 18 A C 1.966 179.532 177.584 -0.031 0.000 1.151 18 A CA 1.384 53.389 52.037 -0.053 0.000 0.735 18 A CB -0.990 17.968 19.000 -0.070 0.000 0.802 18 A HN 1.727 nan 8.150 nan 0.000 0.467 19 G N 1.122 109.906 108.800 -0.027 0.000 2.660 19 G HA2 -0.463 3.499 3.960 0.004 0.000 0.321 19 G HA3 -0.463 3.499 3.960 0.004 0.000 0.321 19 G C 0.578 175.475 174.900 -0.006 0.000 1.246 19 G CA 0.978 46.070 45.100 -0.014 0.000 1.000 19 G HN 0.936 nan 8.290 nan 0.000 0.550 20 D N 1.351 121.750 120.400 -0.002 0.000 2.340 20 D HA 0.182 4.825 4.640 0.004 0.000 0.217 20 D C 0.800 177.104 176.300 0.006 0.000 1.081 20 D CA 0.350 54.353 54.000 0.005 0.000 0.842 20 D CB 0.003 40.806 40.800 0.006 0.000 0.934 20 D HN 0.589 nan 8.370 nan 0.000 0.511 21 K N 0.275 120.675 120.400 -0.000 0.000 2.185 21 K HA 0.257 4.580 4.320 0.004 0.000 0.271 21 K C -0.164 176.433 176.600 -0.004 0.000 1.013 21 K CA -1.004 55.281 56.287 -0.004 0.000 0.943 21 K CB 1.442 33.935 32.500 -0.012 0.000 0.998 21 K HN 0.018 nan 8.250 nan 0.000 0.468 22 L N 2.752 123.968 121.223 -0.013 0.000 2.416 22 L HA 0.098 4.441 4.340 0.004 0.000 0.272 22 L C -0.958 175.876 176.870 -0.060 0.000 1.161 22 L CA 0.203 55.036 54.840 -0.011 0.000 0.845 22 L CB 0.953 42.997 42.059 -0.025 0.000 1.119 22 L HN 0.255 nan 8.230 nan 0.000 0.464 23 V N 5.879 125.788 119.914 -0.008 0.000 2.448 23 V HA 0.460 4.582 4.120 0.004 0.000 0.295 23 V C -0.433 175.637 176.094 -0.040 0.000 1.025 23 V CA -0.718 61.548 62.300 -0.056 0.000 0.859 23 V CB 1.714 33.521 31.823 -0.026 0.000 0.988 23 V HN 0.518 nan 8.190 nan 0.000 0.431 24 V N 5.730 125.494 119.914 -0.251 0.000 2.384 24 V HA 0.522 4.645 4.120 0.004 0.000 0.287 24 V C -0.250 175.815 176.094 -0.048 0.000 1.020 24 V CA -0.540 61.568 62.300 -0.320 0.000 0.850 24 V CB 1.875 33.408 31.823 -0.484 0.000 0.987 24 V HN 0.616 nan 8.190 nan 0.000 0.436 25 V N 3.422 123.318 119.914 -0.029 0.000 2.495 25 V HA 0.452 4.574 4.120 0.004 0.000 0.298 25 V C -0.538 175.433 176.094 -0.206 0.000 1.031 25 V CA -0.576 61.694 62.300 -0.049 0.000 0.871 25 V CB 2.042 33.852 31.823 -0.022 0.000 0.988 25 V HN 0.886 nan 8.190 nan 0.000 0.432 26 D N 3.837 123.998 120.400 -0.398 0.000 2.412 26 D HA 0.348 4.991 4.640 0.004 0.000 0.224 26 D C -0.930 174.984 176.300 -0.643 0.000 1.093 26 D CA -0.331 53.238 54.000 -0.718 0.000 0.850 26 D CB 0.644 40.775 40.800 -1.116 0.000 1.046 26 D HN 0.264 nan 8.370 nan 0.000 0.507 27 F N 2.373 122.038 119.950 -0.475 0.000 2.390 27 F HA 0.351 4.881 4.527 0.004 0.000 0.361 27 F C 0.925 176.485 175.800 -0.400 0.000 1.124 27 F CA -0.124 57.674 58.000 -0.337 0.000 1.149 27 F CB 1.192 40.031 39.000 -0.269 0.000 1.160 27 F HN 0.095 nan 8.300 nan 0.000 0.501 28 S N 1.357 116.927 115.700 -0.217 0.000 2.732 28 S HA 0.940 5.412 4.470 0.004 0.000 0.293 28 S C -0.973 173.434 174.600 -0.321 0.000 1.159 28 S CA -0.781 57.242 58.200 -0.294 0.000 0.847 28 S CB 2.011 65.027 63.200 -0.307 0.000 1.169 28 S HN 0.644 nan 8.310 nan 0.000 0.501 29 A N 0.287 122.804 122.820 -0.504 0.000 2.515 29 A HA 0.668 4.990 4.320 0.004 0.000 0.296 29 A C 0.776 178.001 177.584 -0.598 0.000 1.094 29 A CA -0.115 51.527 52.037 -0.657 0.000 0.718 29 A CB 0.672 18.911 19.000 -1.269 0.000 1.307 29 A HN 0.868 nan 8.150 nan 0.000 0.408 30 T N -1.904 112.416 114.554 -0.391 0.000 2.995 30 T HA -0.093 4.260 4.350 0.004 0.000 0.269 30 T C 1.132 175.774 174.700 -0.097 0.000 1.091 30 T CA 1.550 63.549 62.100 -0.168 0.000 1.128 30 T CB -0.361 68.487 68.868 -0.033 0.000 0.891 30 T HN 0.914 nan 8.240 nan 0.000 0.492 31 W N 0.744 122.041 121.300 -0.005 0.000 3.256 31 W HA 0.457 5.118 4.660 0.002 0.000 0.269 31 W C 0.249 176.766 176.519 -0.002 0.000 1.310 31 W CA -1.297 56.046 57.345 -0.003 0.000 1.673 31 W CB -1.150 28.307 29.460 -0.004 0.000 1.115 31 W HN 0.247 nan 8.180 nan 0.000 0.686 32 C N 3.464 122.593 119.300 -0.284 0.000 2.225 32 C HA 0.608 5.070 4.460 0.004 0.000 0.328 32 C C 2.078 177.028 174.990 -0.067 0.000 1.187 32 C CA 0.390 59.278 59.018 -0.216 0.000 1.665 32 C CB -0.131 27.278 27.740 -0.552 0.000 2.253 32 C HN 0.476 nan 8.230 nan 0.000 0.497 33 G N 6.538 115.359 108.800 0.036 0.000 2.545 33 G HA2 -0.127 3.836 3.960 0.004 0.000 0.217 33 G HA3 -0.127 3.836 3.960 0.004 0.000 0.217 33 G C -0.688 174.226 174.900 0.024 0.000 1.218 33 G CA 1.230 46.353 45.100 0.038 0.000 0.787 33 G HN 0.625 nan 8.290 nan 0.000 0.571 34 P HA -0.041 nan 4.420 nan 0.000 0.218 34 P C 1.852 179.169 177.300 0.029 0.000 1.148 34 P CA 1.024 64.151 63.100 0.045 0.000 0.822 34 P CB -0.158 31.576 31.700 0.056 0.000 0.784 35 C N -0.184 119.092 119.300 -0.039 0.000 2.413 35 C HA -0.127 4.335 4.460 0.004 0.000 0.276 35 C C 2.452 177.425 174.990 -0.028 0.000 1.236 35 C CA 0.872 59.842 59.018 -0.081 0.000 1.735 35 C CB -1.394 26.229 27.740 -0.195 0.000 2.031 35 C HN 0.302 nan 8.230 nan 0.000 0.474 36 K N 0.482 120.869 120.400 -0.022 0.000 2.148 36 K HA -0.069 4.253 4.320 0.004 0.000 0.204 36 K C 1.988 178.619 176.600 0.051 0.000 1.050 36 K CA 1.295 57.589 56.287 0.011 0.000 0.942 36 K CB -0.264 32.240 32.500 0.008 0.000 0.724 36 K HN 0.555 nan 8.250 nan 0.000 0.446 37 M N 0.263 119.898 119.600 0.059 0.000 2.159 37 M HA -0.133 4.349 4.480 0.004 0.000 0.263 37 M C 2.206 178.581 176.300 0.124 0.000 1.063 37 M CA 1.460 56.807 55.300 0.079 0.000 1.110 37 M CB -0.116 32.526 32.600 0.071 0.000 1.374 37 M HN 0.125 nan 8.290 nan 0.000 0.411 38 I N -0.282 120.386 120.570 0.164 0.000 3.860 38 I HA -0.102 4.070 4.170 0.004 0.000 0.319 38 I C 2.153 178.460 176.117 0.317 0.000 1.279 38 I CA 0.313 61.775 61.300 0.269 0.000 1.220 38 I CB -0.049 38.163 38.000 0.354 0.000 1.027 38 I HN 0.181 nan 8.210 nan 0.000 0.428 39 K N 1.802 122.333 120.400 0.218 0.000 2.044 39 K HA -0.157 4.165 4.320 0.004 0.000 0.210 39 K C -0.792 175.976 176.600 0.280 0.000 1.049 39 K CA 1.912 58.337 56.287 0.230 0.000 0.927 39 K CB -0.825 31.746 32.500 0.119 0.000 0.713 39 K HN 0.227 nan 8.250 nan 0.000 0.443 40 P HA -0.137 nan 4.420 nan 0.000 0.216 40 P C 0.999 178.463 177.300 0.274 0.000 1.153 40 P CA 0.965 64.186 63.100 0.201 0.000 0.848 40 P CB -0.064 31.724 31.700 0.147 0.000 0.787 41 F N -0.906 119.141 119.950 0.161 0.000 2.186 41 F HA -0.112 4.418 4.527 0.005 0.000 0.299 41 F C 2.060 177.963 175.800 0.172 0.000 1.090 41 F CA 0.928 59.015 58.000 0.144 0.000 1.307 41 F CB -0.871 38.213 39.000 0.140 0.000 1.019 41 F HN -0.215 nan 8.300 nan 0.000 0.489 42 F N 0.290 120.292 119.950 0.087 0.000 2.126 42 F HA -0.249 4.280 4.527 0.004 0.000 0.299 42 F C 2.909 178.616 175.800 -0.156 0.000 1.096 42 F CA 2.326 60.326 58.000 -0.000 0.000 1.255 42 F CB -0.916 38.209 39.000 0.208 0.000 0.997 42 F HN 0.124 nan 8.300 nan 0.000 0.479 43 H N -1.066 117.967 119.070 -0.061 0.000 2.357 43 H HA -0.142 4.417 4.556 0.005 0.000 0.301 43 H C 2.528 177.658 175.328 -0.330 0.000 1.082 43 H CA 1.592 57.521 56.048 -0.198 0.000 1.342 43 H CB -0.407 29.332 29.762 -0.039 0.000 1.389 43 H HN 0.377 nan 8.280 nan 0.000 0.511 44 S N 0.184 115.799 115.700 -0.142 0.000 2.359 44 S HA -0.151 4.321 4.470 0.004 0.000 0.223 44 S C 2.508 176.837 174.600 -0.452 0.000 1.039 44 S CA 1.513 59.583 58.200 -0.217 0.000 1.042 44 S CB -0.450 62.671 63.200 -0.132 0.000 0.915 44 S HN 0.427 nan 8.310 nan 0.000 0.439 45 L N 1.610 122.435 121.223 -0.664 0.000 2.079 45 L HA -0.106 4.236 4.340 0.004 0.000 0.210 45 L C 2.891 179.186 176.870 -0.960 0.000 1.081 45 L CA 1.549 56.000 54.840 -0.648 0.000 0.752 45 L CB -0.761 40.970 42.059 -0.548 0.000 0.896 45 L HN 0.541 nan 8.230 nan 0.000 0.433 46 S N -0.637 114.142 115.700 -1.537 0.000 2.399 46 S HA -0.194 4.279 4.470 0.004 0.000 0.231 46 S C 1.693 175.893 174.600 -0.667 0.000 1.022 46 S CA 1.220 58.492 58.200 -1.546 0.000 0.983 46 S CB -0.259 62.194 63.200 -1.245 0.000 0.803 46 S HN 0.520 nan 8.310 nan 0.000 0.480 47 E N 1.133 121.007 120.200 -0.543 0.000 2.122 47 E HA -0.010 4.342 4.350 0.004 0.000 0.190 47 E C 2.120 178.570 176.600 -0.250 0.000 0.977 47 E CA 0.746 56.956 56.400 -0.317 0.000 0.820 47 E CB -0.111 29.439 29.700 -0.249 0.000 0.770 47 E HN 0.640 nan 8.360 nan 0.000 0.462 48 K N 0.564 120.784 120.400 -0.299 0.000 2.025 48 K HA -0.108 4.214 4.320 0.004 0.000 0.207 48 K C 0.035 176.400 176.600 -0.391 0.000 1.049 48 K CA 1.024 57.095 56.287 -0.360 0.000 0.933 48 K CB 0.048 32.267 32.500 -0.469 0.000 0.714 48 K HN 0.030 nan 8.250 nan 0.000 0.438 49 Y N 1.504 121.742 120.300 -0.103 0.000 2.751 49 Y HA 0.081 4.633 4.550 0.004 0.000 0.333 49 Y C 1.269 177.197 175.900 0.047 0.000 1.122 49 Y CA -0.465 57.652 58.100 0.028 0.000 1.367 49 Y CB 0.961 39.523 38.460 0.169 0.000 1.242 49 Y HN 0.176 nan 8.280 nan 0.000 0.505 50 S N 0.155 115.901 115.700 0.077 0.000 2.400 50 S HA -0.247 4.225 4.470 0.004 0.000 0.232 50 S C 1.473 176.125 174.600 0.087 0.000 1.025 50 S CA 1.841 60.070 58.200 0.048 0.000 0.993 50 S CB -0.144 63.059 63.200 0.004 0.000 0.808 50 S HN 0.677 nan 8.310 nan 0.000 0.478 51 N N 0.131 118.904 118.700 0.120 0.000 2.336 51 N HA 0.243 4.986 4.740 0.004 0.000 0.189 51 N C -0.779 174.779 175.510 0.081 0.000 1.113 51 N CA 0.071 53.175 53.050 0.090 0.000 0.858 51 N CB 0.537 39.078 38.487 0.090 0.000 0.970 51 N HN 0.267 nan 8.380 nan 0.000 0.471 52 V N 1.264 121.255 119.914 0.129 0.000 2.555 52 V HA 0.393 4.515 4.120 0.004 0.000 0.302 52 V C -0.042 176.060 176.094 0.012 0.000 1.038 52 V CA -0.898 61.411 62.300 0.014 0.000 0.887 52 V CB 2.123 33.913 31.823 -0.056 0.000 0.991 52 V HN -0.004 nan 8.190 nan 0.000 0.434 53 I N 4.411 124.902 120.570 -0.131 0.000 2.325 53 I HA 0.360 4.533 4.170 0.004 0.000 0.291 53 I C -0.954 175.014 176.117 -0.249 0.000 1.019 53 I CA 0.040 61.291 61.300 -0.082 0.000 1.302 53 I CB 0.707 38.657 38.000 -0.082 0.000 1.401 53 I HN 0.424 nan 8.210 nan 0.000 0.485 54 F N 7.136 127.031 119.950 -0.092 0.000 2.411 54 F HA 0.541 5.070 4.527 0.004 0.000 0.352 54 F C -0.093 175.731 175.800 0.040 0.000 1.123 54 F CA -0.455 57.490 58.000 -0.092 0.000 1.044 54 F CB 1.042 39.806 39.000 -0.393 0.000 1.135 54 F HN 0.139 nan 8.300 nan 0.000 0.461 55 L N 2.605 123.977 121.223 0.248 0.000 2.354 55 L HA 0.579 4.922 4.340 0.004 0.000 0.269 55 L C -0.558 176.407 176.870 0.158 0.000 1.005 55 L CA -0.873 54.055 54.840 0.146 0.000 0.819 55 L CB 2.434 44.490 42.059 -0.005 0.000 1.311 55 L HN 0.518 nan 8.230 nan 0.000 0.423 56 E N 1.326 121.567 120.200 0.068 0.000 2.183 56 E HA 0.631 4.984 4.350 0.004 0.000 0.271 56 E C -1.738 174.771 176.600 -0.152 0.000 0.919 56 E CA -0.656 55.701 56.400 -0.070 0.000 0.781 56 E CB 2.351 32.053 29.700 0.003 0.000 1.140 56 E HN 0.319 nan 8.360 nan 0.000 0.402 57 V N 4.043 123.779 119.914 -0.296 0.000 2.483 57 V HA 0.160 4.282 4.120 0.004 0.000 0.297 57 V C -0.705 175.286 176.094 -0.173 0.000 1.027 57 V CA -0.937 61.210 62.300 -0.255 0.000 0.855 57 V CB 1.695 33.236 31.823 -0.470 0.000 0.995 57 V HN 0.716 nan 8.190 nan 0.000 0.424 58 D N 3.677 124.019 120.400 -0.097 0.000 2.295 58 D HA 0.188 4.830 4.640 0.004 0.000 0.248 58 D C 1.074 177.357 176.300 -0.029 0.000 1.154 58 D CA -0.178 53.774 54.000 -0.081 0.000 0.857 58 D CB 2.126 42.889 40.800 -0.062 0.000 1.117 58 D HN 0.372 nan 8.370 nan 0.000 0.468 59 V N 1.756 121.662 119.914 -0.014 0.000 2.427 59 V HA -0.117 4.006 4.120 0.004 0.000 0.248 59 V C 1.355 177.473 176.094 0.040 0.000 1.051 59 V CA 1.253 63.576 62.300 0.038 0.000 1.048 59 V CB -0.368 31.478 31.823 0.037 0.000 0.666 59 V HN 0.367 nan 8.190 nan 0.000 0.456 60 D N 0.495 120.925 120.400 0.049 0.000 2.218 60 D HA -0.040 4.602 4.640 0.004 0.000 0.204 60 D C 0.767 177.094 176.300 0.045 0.000 0.976 60 D CA 1.143 55.193 54.000 0.083 0.000 0.853 60 D CB -0.200 40.681 40.800 0.136 0.000 0.939 60 D HN 0.549 nan 8.370 nan 0.000 0.481 64 D N 1.356 121.737 120.400 -0.033 0.000 2.097 64 D HA -0.088 4.554 4.640 0.004 0.000 0.197 64 D C 1.749 178.002 176.300 -0.079 0.000 0.984 64 D CA 1.263 55.236 54.000 -0.045 0.000 0.826 64 D CB -0.463 40.317 40.800 -0.033 0.000 0.973 64 D HN 0.130 nan 8.370 nan 0.000 0.460 65 V N 1.486 121.336 119.914 -0.107 0.000 2.307 65 V HA -0.176 3.946 4.120 0.004 0.000 0.245 65 V C 2.871 178.864 176.094 -0.167 0.000 1.045 65 V CA 1.770 63.952 62.300 -0.197 0.000 1.024 65 V CB -1.051 30.560 31.823 -0.352 0.000 0.651 65 V HN 0.377 nan 8.190 nan 0.000 0.449 66 A N 0.143 122.906 122.820 -0.095 0.000 1.873 66 A HA -0.275 4.048 4.320 0.004 0.000 0.218 66 A C 2.489 179.946 177.584 -0.212 0.000 1.193 66 A CA 2.702 54.636 52.037 -0.172 0.000 0.629 66 A CB -0.916 18.049 19.000 -0.059 0.000 0.826 66 A HN 0.539 nan 8.150 nan 0.000 0.447 67 S N -0.009 115.615 115.700 -0.126 0.000 2.343 67 S HA -0.099 4.373 4.470 0.004 0.000 0.219 67 S C 1.055 175.589 174.600 -0.110 0.000 1.033 67 S CA 1.152 59.291 58.200 -0.103 0.000 1.014 67 S CB -0.369 62.793 63.200 -0.063 0.000 0.915 67 S HN 0.739 nan 8.310 nan 0.000 0.435 71 V N 1.744 121.473 119.914 -0.308 0.000 2.585 71 V HA 0.013 4.135 4.120 0.004 0.000 0.296 71 V C 1.049 177.052 176.094 -0.152 0.000 1.035 71 V CA 0.998 63.115 62.300 -0.305 0.000 1.084 71 V CB 1.092 32.645 31.823 -0.449 0.000 0.953 71 V HN 0.293 nan 8.190 nan 0.000 0.483 72 K N 2.305 122.644 120.400 -0.102 0.000 2.431 72 K HA 0.296 4.619 4.320 0.004 0.000 0.213 72 K C 0.081 176.678 176.600 -0.005 0.000 1.258 72 K CA 0.086 56.349 56.287 -0.039 0.000 0.845 72 K CB 0.595 33.079 32.500 -0.026 0.000 1.498 72 K HN 0.577 nan 8.250 nan 0.000 0.451 73 C N 1.814 121.107 119.300 -0.012 0.000 2.391 73 C HA 0.600 5.063 4.460 0.004 0.000 0.339 73 C C -0.306 174.661 174.990 -0.037 0.000 1.205 73 C CA -0.676 58.349 59.018 0.011 0.000 1.937 73 C CB 0.611 28.371 27.740 0.032 0.000 2.341 73 C HN 0.400 nan 8.230 nan 0.000 0.516 74 M N 4.236 123.809 119.600 -0.045 0.000 2.591 74 M HA 0.434 4.916 4.480 0.004 0.000 0.306 74 M C -2.433 173.798 176.300 -0.116 0.000 1.190 74 M CA -1.452 53.766 55.300 -0.138 0.000 0.889 74 M CB 2.433 34.906 32.600 -0.212 0.000 1.728 74 M HN 0.435 nan 8.290 nan 0.000 0.458 75 P HA 0.145 nan 4.420 nan 0.000 0.275 75 P C -1.028 175.991 177.300 -0.468 0.000 1.227 75 P CA -0.124 62.740 63.100 -0.393 0.000 0.781 75 P CB 0.634 32.022 31.700 -0.520 0.000 0.906 76 T N 3.400 117.662 114.554 -0.488 0.000 2.771 76 T HA 0.473 4.825 4.350 0.004 0.000 0.281 76 T C -0.455 173.888 174.700 -0.596 0.000 0.982 76 T CA -0.028 61.823 62.100 -0.415 0.000 0.978 76 T CB 0.002 68.746 68.868 -0.207 0.000 0.930 76 T HN 0.110 nan 8.240 nan 0.000 0.447 77 F N 2.774 122.499 119.950 -0.374 0.000 2.404 77 F HA 0.425 4.954 4.527 0.004 0.000 0.354 77 F C 0.872 176.474 175.800 -0.329 0.000 1.122 77 F CA -0.833 56.899 58.000 -0.448 0.000 1.080 77 F CB 1.168 39.772 39.000 -0.660 0.000 1.131 77 F HN 0.315 nan 8.300 nan 0.000 0.471 78 Q N 3.268 122.996 119.800 -0.119 0.000 2.337 78 Q HA 0.557 4.900 4.340 0.004 0.000 0.266 78 Q C -1.532 174.193 176.000 -0.457 0.000 1.023 78 Q CA -0.840 54.904 55.803 -0.099 0.000 0.829 78 Q CB 2.634 31.499 28.738 0.212 0.000 1.306 78 Q HN 0.470 nan 8.270 nan 0.000 0.449 79 F N 1.819 121.577 119.950 -0.319 0.000 2.467 79 F HA 0.531 5.060 4.527 0.004 0.000 0.336 79 F C -0.660 174.816 175.800 -0.541 0.000 1.123 79 F CA -0.615 57.244 58.000 -0.235 0.000 0.964 79 F CB 0.980 39.914 39.000 -0.108 0.000 1.136 79 F HN 0.381 nan 8.300 nan 0.000 0.447 80 F N 1.911 121.929 119.950 0.113 0.000 2.532 80 F HA 0.623 5.152 4.527 0.004 0.000 0.321 80 F C -0.248 175.570 175.800 0.031 0.000 1.089 80 F CA -1.034 57.003 58.000 0.061 0.000 0.926 80 F CB 2.189 41.188 39.000 -0.001 0.000 1.168 80 F HN 0.194 nan 8.300 nan 0.000 0.459 81 K N 2.381 122.889 120.400 0.180 0.000 2.482 81 K HA 0.289 4.611 4.320 0.004 0.000 0.251 81 K C -0.943 175.713 176.600 0.093 0.000 0.936 81 K CA -0.978 55.372 56.287 0.104 0.000 0.791 81 K CB 1.820 34.356 32.500 0.062 0.000 1.213 81 K HN 0.647 nan 8.250 nan 0.000 0.428 82 K N 1.005 121.441 120.400 0.059 0.000 3.278 82 K HA -0.265 4.058 4.320 0.004 0.000 0.270 82 K C 0.463 177.095 176.600 0.054 0.000 0.955 82 K CA 1.035 57.346 56.287 0.039 0.000 0.723 82 K CB -2.505 30.014 32.500 0.031 0.000 1.382 82 K HN 1.139 nan 8.250 nan 0.000 0.461 83 G N -0.534 108.300 108.800 0.057 0.000 2.220 83 G HA2 -0.345 3.618 3.960 0.004 0.000 0.269 83 G HA3 -0.345 3.618 3.960 0.004 0.000 0.269 83 G C -0.027 174.974 174.900 0.168 0.000 0.977 83 G CA 0.968 46.101 45.100 0.056 0.000 0.634 83 G HN 0.550 nan 8.290 nan 0.000 0.539 84 Q N 0.107 120.028 119.800 0.203 0.000 2.256 84 Q HA 0.481 4.824 4.340 0.004 0.000 0.257 84 Q C 0.074 176.226 176.000 0.253 0.000 0.936 84 Q CA -0.724 55.214 55.803 0.225 0.000 0.903 84 Q CB 1.684 30.494 28.738 0.118 0.000 1.263 84 Q HN 0.447 nan 8.270 nan 0.000 0.440 85 K N 1.640 122.161 120.400 0.203 0.000 2.382 85 K HA 0.096 4.418 4.320 0.004 0.000 0.286 85 K C 0.658 177.193 176.600 -0.108 0.000 1.062 85 K CA 0.011 56.176 56.287 -0.203 0.000 1.000 85 K CB 0.204 32.600 32.500 -0.174 0.000 0.954 85 K HN 0.522 nan 8.250 nan 0.000 0.470 86 V N 1.059 120.902 119.914 -0.117 0.000 3.578 86 V HA 0.465 4.588 4.120 0.004 0.000 0.290 86 V C 0.471 176.550 176.094 -0.026 0.000 1.376 86 V CA 0.207 62.485 62.300 -0.036 0.000 1.083 86 V CB 0.065 31.882 31.823 -0.009 0.000 0.911 86 V HN 0.722 nan 8.190 nan 0.000 0.433 87 G N -0.267 108.534 108.800 0.002 0.000 2.556 87 G HA2 0.564 4.526 3.960 0.004 0.000 0.294 87 G HA3 0.564 4.526 3.960 0.004 0.000 0.294 87 G C -1.861 173.197 174.900 0.263 0.000 1.516 87 G CA -0.281 44.864 45.100 0.075 0.000 0.824 87 G HN 0.325 nan 8.290 nan 0.000 0.535 88 E N -0.392 119.979 120.200 0.284 0.000 2.381 88 E HA 0.625 4.977 4.350 0.004 0.000 0.286 88 E C -1.595 175.235 176.600 0.383 0.000 0.960 88 E CA -0.902 55.680 56.400 0.305 0.000 0.793 88 E CB 1.985 31.757 29.700 0.120 0.000 1.225 88 E HN 0.936 nan 8.360 nan 0.000 0.420 89 F N -0.088 120.031 119.950 0.281 0.000 2.711 89 F HA 0.788 5.317 4.527 0.004 0.000 0.313 89 F C -1.373 174.565 175.800 0.230 0.000 1.141 89 F CA -0.779 57.347 58.000 0.210 0.000 0.941 89 F CB 1.555 40.674 39.000 0.198 0.000 1.349 89 F HN 0.179 nan 8.300 nan 0.000 0.464 90 S N -0.003 115.888 115.700 0.318 0.000 2.536 90 S HA 0.910 5.383 4.470 0.004 0.000 0.298 90 S C -0.321 174.492 174.600 0.355 0.000 1.083 90 S CA -0.308 57.988 58.200 0.160 0.000 0.995 90 S CB 1.360 64.605 63.200 0.075 0.000 1.058 90 S HN 1.764 nan 8.310 nan 0.000 0.488 91 G N 0.522 109.476 108.800 0.258 0.000 2.576 91 G HA2 0.343 4.306 3.960 0.004 0.000 0.686 91 G HA3 0.343 4.306 3.960 0.004 0.000 0.686 91 G C -0.408 174.755 174.900 0.437 0.000 1.242 91 G CA -0.535 44.742 45.100 0.295 0.000 0.819 91 G HN 1.189 nan 8.290 nan 0.000 0.655 92 A N 1.168 124.174 122.820 0.310 0.000 3.063 92 A HA 0.522 4.845 4.320 0.004 0.000 0.263 92 A C 0.648 178.396 177.584 0.274 0.000 1.736 92 A CA 0.051 52.287 52.037 0.331 0.000 1.408 92 A CB -0.349 18.777 19.000 0.209 0.000 1.108 92 A HN 0.874 nan 8.150 nan 0.000 0.621 93 N N 1.361 120.272 118.700 0.352 0.000 2.558 93 N HA 0.163 4.906 4.740 0.004 0.000 0.242 93 N C 0.692 176.299 175.510 0.163 0.000 0.979 93 N CA -0.248 52.918 53.050 0.193 0.000 0.931 93 N CB 0.777 39.342 38.487 0.130 0.000 1.122 93 N HN 0.468 nan 8.380 nan 0.000 0.508 94 K N 1.882 122.317 120.400 0.059 0.000 2.057 94 K HA -0.106 4.217 4.320 0.004 0.000 0.207 94 K C 1.102 177.752 176.600 0.083 0.000 1.049 94 K CA 1.177 57.464 56.287 0.000 0.000 0.931 94 K CB 0.322 32.534 32.500 -0.481 0.000 0.714 94 K HN 0.597 nan 8.250 nan 0.000 0.440 95 E N 0.878 121.071 120.200 -0.011 0.000 2.038 95 E HA -0.221 4.131 4.350 0.004 0.000 0.195 95 E C 2.124 178.719 176.600 -0.009 0.000 1.000 95 E CA 1.261 57.662 56.400 0.003 0.000 0.803 95 E CB 0.011 29.689 29.700 -0.036 0.000 0.750 95 E HN 0.191 nan 8.360 nan 0.000 0.448 96 K N 0.695 121.038 120.400 -0.095 0.000 2.063 96 K HA -0.198 4.124 4.320 0.004 0.000 0.208 96 K C 2.315 178.802 176.600 -0.187 0.000 1.048 96 K CA 0.905 57.024 56.287 -0.280 0.000 0.928 96 K CB -0.146 32.011 32.500 -0.571 0.000 0.713 96 K HN 0.006 nan 8.250 nan 0.000 0.442 97 L N 1.843 123.116 121.223 0.083 0.000 1.989 97 L HA -0.192 4.151 4.340 0.004 0.000 0.211 97 L C 2.170 179.169 176.870 0.216 0.000 1.071 97 L CA 2.045 57.069 54.840 0.307 0.000 0.749 97 L CB -0.649 41.529 42.059 0.197 0.000 0.890 97 L HN 0.273 nan 8.230 nan 0.000 0.431 98 E N -0.933 119.404 120.200 0.228 0.000 2.106 98 E HA -0.159 4.193 4.350 0.004 0.000 0.192 98 E C 2.044 178.681 176.600 0.061 0.000 0.984 98 E CA 0.927 57.432 56.400 0.174 0.000 0.806 98 E CB -0.170 29.711 29.700 0.302 0.000 0.750 98 E HN 0.617 nan 8.360 nan 0.000 0.458 99 A N -0.092 122.741 122.820 0.022 0.000 2.067 99 A HA -0.106 4.217 4.320 0.004 0.000 0.219 99 A C 2.212 179.733 177.584 -0.105 0.000 1.158 99 A CA 1.644 53.658 52.037 -0.039 0.000 0.661 99 A CB -0.437 18.526 19.000 -0.062 0.000 0.801 99 A HN 0.264 nan 8.150 nan 0.000 0.452 100 T N -0.061 114.405 114.554 -0.147 0.000 2.894 100 T HA 0.054 4.406 4.350 0.004 0.000 0.258 100 T C 1.789 176.297 174.700 -0.320 0.000 1.043 100 T CA 1.045 62.967 62.100 -0.298 0.000 1.141 100 T CB -0.300 68.311 68.868 -0.428 0.000 0.873 100 T HN 0.403 nan 8.240 nan 0.000 0.449 101 I N 2.047 122.514 120.570 -0.172 0.000 2.151 101 I HA -0.231 3.942 4.170 0.004 0.000 0.243 101 I C 2.198 178.205 176.117 -0.183 0.000 1.080 101 I CA 1.337 62.541 61.300 -0.159 0.000 1.339 101 I CB -0.381 37.480 38.000 -0.233 0.000 1.039 101 I HN 0.322 nan 8.210 nan 0.000 0.409 102 N N -0.017 118.601 118.700 -0.135 0.000 2.494 102 N HA -0.135 4.608 4.740 0.004 0.000 0.182 102 N C 1.710 177.181 175.510 -0.064 0.000 1.076 102 N CA 0.272 53.280 53.050 -0.071 0.000 0.908 102 N CB 0.070 38.559 38.487 0.002 0.000 0.967 102 N HN 0.369 nan 8.380 nan 0.000 0.449 103 E N 1.453 121.593 120.200 -0.100 0.000 2.107 103 E HA -0.044 4.309 4.350 0.004 0.000 0.191 103 E C 1.649 178.193 176.600 -0.094 0.000 0.982 103 E CA 0.714 57.056 56.400 -0.097 0.000 0.809 103 E CB 0.204 29.825 29.700 -0.130 0.000 0.756 103 E HN 0.372 nan 8.360 nan 0.000 0.459 104 L N -0.002 121.150 121.223 -0.119 0.000 2.556 104 L HA 0.150 4.493 4.340 0.004 0.000 0.226 104 L C 1.357 178.197 176.870 -0.050 0.000 1.089 104 L CA -0.220 54.564 54.840 -0.093 0.000 0.864 104 L CB 0.901 42.882 42.059 -0.130 0.000 1.067 104 L HN -0.094 nan 8.230 nan 0.000 0.477 105 V N 0.000 119.881 119.914 -0.055 0.000 2.409 105 V HA 0.000 4.123 4.120 0.004 0.000 0.244 105 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 105 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556